MMsINC Database Search


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MMsINC code: MMs00151895

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H17BrN2O2/c1-12-5-7-16(8-6-12)21-11-13(9-17(21)22)18(23)20-15-4-2-3-14(19)10-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5304 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.82896	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.0205165	Sterimol/B1: 2.45181	Sterimol/B2: 3.75537	Sterimol/B3: 4.90805
Sterimol/B4: 5.41883	Sterimol/L: 18.212

Surface and Volume Properties
Accessible surface: 591.866	Positive charged surface: 301.989	Negative charged surface: 289.878	Volume: 318
Hydrophobic surface: 519.474	Hydrophilic surface: 72.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.